Geometry & MOs

Info

ID:

89851

PubChem CID:

49965037

Reduced:

BrNO4H18C23 (1)

Stoich.:

ABC4D18E23 (1)

Weight, g/mol:

435.066461

ΔHf, kcal/mol:

-67.2

Dipole, Da:

6.39

IP(EA), eV:

 -8.47(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7R)-14-(4-fluorophenyl)-12-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione

Drug info:

PubChemData

Smile

C1[C@@H]2[C@H]3[C@H]([C@@H]4C5=CC=CC=C5C=CN4[C@H]3C(=O)C6=CC=C(C=C6)Br)C(=O)[C@H](O1)O2

DOS

IR

Vibrations